Compound Detail
CHEMBL565229
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COc1cc(C)ccc1OCCn1cccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL565229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZDUJWHNJARNCI-XSFVSMFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.9
MW (Da)
4.51
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of PTP1B by pNPP hydrolase assay | 19269068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19269068 | 10.1016/j.ejmech.2009.02.011 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine